Compound Detail

CHEMBL4163345

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)CCN(CCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163345
Phase	Preclinical
Structure Type	MOL
InChI Key	NZDJAZHCXJRHDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

3.08

ALogP

HBA

HBD

112.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.7	7.7	20.0	1
Histone deacetylase 1 CHEMBL325	IC50	7.22	7.22	60.0	1
A549 CHEMBL392	IC50	4.89	4.89	13000.0	1
HCT-116 CHEMBL394	IC50	4.07	4.07	85000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	IC50	=	20.0	nM	7.7	Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins...	29348808
Histone deacetylase 1	IC50	=	60.0	nM	7.22	Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 exp...	29348808
A549	IC50	=	13000.0	nM	4.89	Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte...	29348808
HCT-116	IC50	=	85000.0	nM	4.07	Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af...	29348808

PubMed	DOI	Target Context	# Activities
29348808	10.1021/acsmedchemlett.7b00414	Nicotinamide phosphoribosyltransferase	1
29348808	10.1021/acsmedchemlett.7b00414	Histone deacetylase 1	1
29348808	10.1021/acsmedchemlett.7b00414	HCT-116	1
29348808	10.1021/acsmedchemlett.7b00414	A549	1
29348808	10.1021/acsmedchemlett.7b00414	HepG2	1

Data from ChEMBL 36 via Core Engine